Information card for entry 7127820

Structure parameters

• Formula: C28 H38 Br3 N2 O8
• Calculated formula: C28 H38 Br3 N2 O8
• SMILES: Brc1cc(C(=O)OC)c[n+](c1CCC1OCCCO1)C.Brc1cc(C(=O)OC)c[n+](C)c1CCC1OCCCO1.[Br-]
• Title of publication: A predictive model for additions to <i>N</i>-alkyl pyridiniums.
• Authors of publication: Knight, Brian J.; Tolchin, Zachary A.; Smith, Joel M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 21
• Pages of publication: 2693 - 2696
• a: 10.8944 ± 0.0001 Å
• b: 13.3916 ± 0.0001 Å
• c: 14.6339 ± 0.0001 Å
• α: 113.179 ± 0.001°
• β: 99.6 ± 0.001°
• γ: 103.856 ± 0.001°
• Cell volume: 1822.23 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No